tert-butyl N-[3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]carbamate

C21H31N3O3 — CID 60559054

IUPACtert-butyl N-[3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(C(=O)N2CCC(N3CCCC3)CC2)c1
InChIInChI=1S/C21H31N3O3/c1-21(2,3)27-20(26)22-17-8-6-7-16(15-17)19(25)24-13-9-18(10-14-24)23-11-4-5-12-23/h6-8,15,18H,4-5,9-14H2,1-3H3,(H,22,26)
InChIKeyGJKAEXCTLSKSAS-UHFFFAOYSA-N
MW373.50 g/mol
LogP3.73
Rot. Bonds3

About tert-butyl N-[3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]carbamate

tert-butyl N-[3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]carbamate (PubChem CID 60559054) has the molecular formula C21H31N3O3 and a molecular weight of 373.50 g/mol. Its IUPAC name is tert-butyl N-[3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]carbamate
PubChem CID60559054
Molecular FormulaC21H31N3O3
Molecular Weight373.50 g/mol
Exact Mass373.24
IUPAC Nametert-butyl N-[3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(C(=O)N2CCC(N3CCCC3)CC2)c1
InChIInChI=1S/C21H31N3O3/c1-21(2,3)27-20(26)22-17-8-6-7-16(15-17)19(25)24-13-9-18(10-14-24)23-11-4-5-12-23/h6-8,15,18H,4-5,9-14H2,1-3H3,(H,22,26)
InChIKeyGJKAEXCTLSKSAS-UHFFFAOYSA-N
XLogP3.73
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[3-(pyrrolidine-1-carbonyl)phenyl]carbamate
CID 24540087
tert-butyl N-[3-[4-(cyclopropylcarbamoyl)piperidine-1-carbonyl]phenyl]carbamate
CID 55904279
tert-butyl N-[3-[4-(4-methylbenzoyl)piperidine-1-carbonyl]phenyl]carbamate
CID 60552319
tert-butyl N-[3-(2-methylpiperidine-1-carbonyl)phenyl]carbamate
CID 24537551
tert-butyl N-[3-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]phenyl]carbamate
CID 55532756
tert-butyl (3aR,7aS)-5-[3-(methoxycarbonylamino)benzoyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate
CID 124882776
tert-butyl N-[3-[4-(2-methylpropyl)piperazine-1-carbonyl]phenyl]carbamate
CID 134061268
tert-butyl N-[3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]carbamate
CID 9271219
tert-butyl N-[3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]carbamate
CID 9272112
tert-butyl N-[3-(piperidin-1-ylcarbamoyl)phenyl]carbamate
CID 9272226
tert-butyl N-[3-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]phenyl]carbamate
CID 56534026
tert-butyl N-[3-[4-[2-(dimethylamino)-2-oxoethyl]-1,4-diazepane-1-carbonyl]phenyl]carbamate
CID 55641535

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]carbamate?
The IUPAC name of tert-butyl N-[3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]carbamate (CID 60559054) is tert-butyl N-[3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]carbamate is CC(C)(C)OC(=O)Nc1cccc(C(=O)N2CCC(N3CCCC3)CC2)c1.
What is the InChIKey of tert-butyl N-[3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]carbamate?
The InChIKey is GJKAEXCTLSKSAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O3/c1-21(2,3)27-20(26)22-17-8-6-7-16(15-17)19(25)24-13-9-18(10-14-24)23-11-4-5-12-23/h6-8,15,18H,4-5,9-14H2,1-3H3,(H,22,26).
What are the key properties of tert-butyl N-[3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]carbamate?
tert-butyl N-[3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]carbamate has a molecular weight of 373.50 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]carbamate is sourced from PubChem (CID 60559054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).